2-Methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
| Internal ID | 714c14fb-c50b-41d1-a0f0-60b53423a28d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3 |
| InChI Key | ZQFURSYWJPLAJR-UHFFFAOYSA-N |
| Popularity | 38 references in papers |
| Molecular Formula | C41H58O2 |
| Molecular Weight | 582.90 g/mol |
| Exact Mass | 582.44368109 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 13.90 |
| Atomic LogP (AlogP) | 11.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.7836 | 78.36% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5898 | 58.98% |
| OATP2B1 inhibitior | - | 0.7157 | 71.57% |
| OATP1B1 inhibitior | + | 0.8635 | 86.35% |
| OATP1B3 inhibitior | + | 0.9081 | 90.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9940 | 99.40% |
| P-glycoprotein inhibitior | + | 0.8563 | 85.63% |
| P-glycoprotein substrate | - | 0.8069 | 80.69% |
| CYP3A4 substrate | + | 0.6079 | 60.79% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.8421 | 84.21% |
| CYP3A4 inhibition | - | 0.9536 | 95.36% |
| CYP2C9 inhibition | - | 0.8104 | 81.04% |
| CYP2C19 inhibition | - | 0.7619 | 76.19% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.7688 | 76.88% |
| CYP2C8 inhibition | - | 0.8380 | 83.80% |
| CYP inhibitory promiscuity | - | 0.7771 | 77.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.5669 | 56.69% |
| Eye corrosion | - | 0.7577 | 75.77% |
| Eye irritation | - | 0.9211 | 92.11% |
| Skin irritation | + | 0.7100 | 71.00% |
| Skin corrosion | - | 0.9945 | 99.45% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9465 | 94.65% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6524 | 65.24% |
| skin sensitisation | + | 0.8428 | 84.28% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7369 | 73.69% |
| Acute Oral Toxicity (c) | III | 0.6311 | 63.11% |
| Estrogen receptor binding | + | 0.8321 | 83.21% |
| Androgen receptor binding | + | 0.6935 | 69.35% |
| Thyroid receptor binding | + | 0.7649 | 76.49% |
| Glucocorticoid receptor binding | + | 0.6191 | 61.91% |
| Aromatase binding | - | 0.5999 | 59.99% |
| PPAR gamma | + | 0.7475 | 74.75% |
| Honey bee toxicity | - | 0.7602 | 76.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9241 | 92.41% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.40% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.46% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.42% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.40% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.26% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.33% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.41% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.34% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 166929 |
| LOTUS | LTS0061297 |
| wikiData | Q104202679 |